WAT ERS INFORMAT ICS FOR ADVANC ED MS ANALYSIS
Continued innovations for small molecule profiling
Profiling small molecules in complex matrices (biological, food, or chemical) is a difficult task.
Rapid detection of as many analytes as possible in the matrix, with a high degree of sensitivity
and resolution, is critical. Equally important is the need for researchers to be able to easily
process and interpret this large amount of data and convert it into meaningful information.
Waters has led the way in small molecule profiling with unrivalled UPLC®/MS, UPLC/HDMS™
and GC/MS system platforms along with specialized data handling and interpretation tools in
MassLynx™ software to define the standard for addressing these analytical challenges.
MetaboLynx Application Manager updates for 2007
The MetaboLynx™ Application Manager for MassLynx software has been developed to aid with
the detection and identification of xenobiotics for in vitro and in vivo drug metabolism studies.
The software detects putative biotransformations without requiring operator-supplied predictions
of metabolic fate.
The Application Manager automatically runs samples scheduled for analysis by LC/MS and
processes the resulting data. Results are reported data browser that enables the chromatographic
and mass spectroscopic evidence that support each automated metabolic assignment to be rapidly
reviewed locally or remotely via a secure corporate network.
MetaboLynx operates by comparing and contrasting each metabolized sample with a control
sample, although unexpected metabolite searching may still be performed in the absence of a
suitable control. Samples from in vitro incubations or in vivo dosing experiments can be quickly
analyzed by LC/MS, followed by a multi-dimensional data search that correlates retention time,
m/z value, intensity, and components from
alternative detection technologies (e.g. diode
array UV or radiochemical monitoring).
Comparison of analyte data with the control
sample allows filtering of matrix-related peaks
that would otherwise produce an unmanageable
list of false metabolite peaks. Other essential
tools such as mass defect filtering are also
used to remove the generation of any possible
false positives.
New MetaboLynx features:
n MassFragment, a
chemically intelligent
structure elucidation tool
n Improved mass defect
filter with the use of
multiple mass ranges
n Improved MSE data
processing for fragment,
precursor, and neutral loss
information from a single
injection
M E TA BO LYN X A P P L IC AT IO N MA NAG E R
Waters Corporation 34 Maple Street Milford, MA 01757 U.S.A. T: 1 508 478 2000 F: 1 508 872 1990 www.waters.com
Structural elucidation
The main bottleneck in metabolite identification has also been
addressed: structure elucidation. MetaboLynx provides a new
approach to structure elucidation in combination with MSE.
The Triwave™ enhanced CID fragmentation data provide increased
structural coverage of small molecules within a single experiment
that leverage structural confirmation/elucidation studies.
MetaboLynx improves scientist’s ability to study structural elucida-
tion with MassFragment™, a chemically-intelligent structural
elucidation tool developed in collaboration with scientific software
experts at Dotmatics, Ltd. (Cambridge, UK). This software algorithm
assigns structures by taking fragment ion spectra of the drug and/or
metabolite, using it to automatically calculate fragments based on
a series of novel chemically intelligent algorithms. This approach is
based on systematic bond disconnection for the precursor structure
instead of the traditional rule-based approach, which is limited
to the extent of the rules coded and will not always provide the
information required.
This important structure elucidation tool is now available to
MetaboLynx users, enabling scientists to obtain faster and more
informative data interpretation for expected and unexpected
metabolites.
Waters and UPLC are registered trademarks of Waters Corporation. HDMS, MetaboLynx, MassLynx, MassFragment, Triwave and The Science of What’s Possible are trademarks of Waters Corporation. All other trademarks are the property of their respective owners.
©2007 Waters Corporation. Produced in the U.S.A.August 2007. 720002240EN. RB-PDF.
The parent drug chemically intelligent structure elucidation tool, MassFragment.